Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Local reactivity descriptors such as atom-condensed Fukui functions are promising computational tools to study chemical reactivity at specific sites within a molecule. Their applications have been mainly focused on isolated molecules in their most stable conformation without considering the effects...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2020-02, Vol.124 (5), p.849-857
Hauptverfasser:	Oller, Javier, Saez, David Adrian, Vöhringer-Martinez, Esteban
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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